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DOI10.1021/acs.jcim.6b00625
In Silico Prediction of Physicochemical Properties of Environmental Chemicals Using Molecular Fingerprints and Machine Learning
Zang, Qingda1; Mansouri, Kamel2; Williams, Antony J.2; Judson, Richard S.2; Allen, David G.1; Casey, Warren M.3; Kleinstreuer, Nicole C.3
发表日期2017
ISSN1549-9596
卷号57期号:1页码:36-49
英文摘要

There are little available toxicity data on the vast majority of chemicals in commerce. High-throughput screening (HTS) studies, such as those being carried out by the U.S. Environmental Protection Agency (EPA) ToxCast program in partnership with the federal Tox21 research program, can generate biological data to inform models for predicting potential toxicity. However, physicochemical properties are also needed to model environmental fate and transport, as well as exposure potential. The purpose of the present study was to generate an open-source quantitative structure property relationship (QSPR) workflow to predict a variety of physicochemical properties that would have cross-platform compatibility to integrate into existing cheminformatics workflows. In this effort, decades-old experimental property data sets available within the EPA EPI Suite were reanalyzed using modern cheminfoimatics workflows to develop updated QSPR models capable of supplying computationally efficient, open, and transparent HTS property predictions in support of environmental modeling efforts. Models were built using updated EPI Suite data sets for the prediction of six physicochemical properties: octanol water partition coefficient (logP), water solubility (logS), boiling point (BP), melting point (MP), vapor pressure (logVP), and bioconcentration factor (logBCF). The coefficient of determination (R-2) between the estimated values and experimental data for the six predicted properties ranged from 0.826 (MP) to 0.965 (BP), with model performance for five of the six properties exceeding those from the original EPI Suite models. The newly derived models can be employed for rapid estimation of physicochemical properties within an open-source HTS workflow to inform fate and toxicity prediction models of environmental chemicals.


语种英语
WOS记录号WOS:000392687400006
来源期刊JOURNAL OF CHEMICAL INFORMATION AND MODELING
来源机构美国环保署
文献类型期刊论文
条目标识符http://gcip.llas.ac.cn/handle/2XKMVOVA/59292
作者单位1.Integrated Lab Syst Inc, Res Triangle Pk, NC 27709 USA;
2.US EPA, Natl Ctr Computat Toxicol, Off Res & Dev, Res Triangle Pk, NC 27711 USA;
3.NIEHS, Natl Toxicol Program, Res Triangle Pk, NC 27709 USA
推荐引用方式
GB/T 7714
Zang, Qingda,Mansouri, Kamel,Williams, Antony J.,et al. In Silico Prediction of Physicochemical Properties of Environmental Chemicals Using Molecular Fingerprints and Machine Learning[J]. 美国环保署,2017,57(1):36-49.
APA Zang, Qingda.,Mansouri, Kamel.,Williams, Antony J..,Judson, Richard S..,Allen, David G..,...&Kleinstreuer, Nicole C..(2017).In Silico Prediction of Physicochemical Properties of Environmental Chemicals Using Molecular Fingerprints and Machine Learning.JOURNAL OF CHEMICAL INFORMATION AND MODELING,57(1),36-49.
MLA Zang, Qingda,et al."In Silico Prediction of Physicochemical Properties of Environmental Chemicals Using Molecular Fingerprints and Machine Learning".JOURNAL OF CHEMICAL INFORMATION AND MODELING 57.1(2017):36-49.
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